4-[(furan-2-ylmethyl)amino]phenol

• ChemBase ID: 16722
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(NCc2ccco2)ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)NCc1ccco1
• InChI: InChI=1S/C11H11NO2/c13-10-5-3-9(4-6-10)12-8-11-2-1-7-14-11/h1-7,12-13H,8H2
• InChIKey: DKTKWCXKOGPYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)amino]phenol
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)amino]phenol
• Synonyms: 4-[(Furan-2-ylmethyl)-amino]-phenol

Database IDs

• MDL Number: MFCD00466436
• PubChem SID: 160980029
• PubChem CID: 3152408

CALCULATED PROPERTIES

• Acid pKa: 10.331378
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8839257
• LogD (pH = 7.4): 1.9260691
• Log P: 1.9271784
• Molar Refractivity: 55.2362 cm^3
• Polarizability: 20.367151 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false